2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid

C30H29ClF2N4O4 — CID 134296876

About 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid (PubChem CID 134296876) has the molecular formula C30H29ClF2N4O4 and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid
• PubChem CID: 134296876
• Molecular Formula: C30H29ClF2N4O4
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)c(F)cn4)CC3(C)C)oc12
• InChI: InChI=1S/C30H29ClF2N4O4/c1-29(2,3)18-12-22(16-6-7-19(31)20(32)10-16)35-23-13-24(41-26(18)23)27(38)37-9-8-36(15-30(37,4)5)25-11-17(28(39)40)21(33)14-34-25/h6-7,10-14H,8-9,15H2,1-5H3,(H,39,40)
• InChIKey: LQMKCVFCLREKEQ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid (CID 134296876) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)c(F)cn4)CC3(C)C)oc12.

What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid?

The InChIKey is LQMKCVFCLREKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4/c1-29(2,3)18-12-22(16-6-7-19(31)20(32)10-16)35-23-13-24(41-26(18)23)27(38)37-9-8-36(15-30(37,4)5)25-11-17(28(39)40)21(33)14-34-25/h6-7,10-14H,8-9,15H2,1-5H3,(H,39,40).

What are the key properties of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid?

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 134296876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).